benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate

C20H17NO3 — CID 57109845

IUPACbenzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C(c2ccccc2)=C[C@@H]2CC(=O)N12
InChIInChI=1S/C20H17NO3/c22-18-12-16-11-17(15-9-5-2-6-10-15)19(21(16)18)20(23)24-13-14-7-3-1-4-8-14/h1-11,16,19H,12-13H2/t16-,19+/m1/s1
InChIKeyQEXFRVYCALZZNQ-APWZRJJASA-N
MW319.36 g/mol
LogP2.80
Rot. Bonds4

About benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate

benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate (PubChem CID 57109845) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
PubChem CID57109845
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Namebenzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C(c2ccccc2)=C[C@@H]2CC(=O)N12
InChIInChI=1S/C20H17NO3/c22-18-12-16-11-17(15-9-5-2-6-10-15)19(21(16)18)20(23)24-13-14-7-3-1-4-8-14/h1-11,16,19H,12-13H2/t16-,19+/m1/s1
InChIKeyQEXFRVYCALZZNQ-APWZRJJASA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70505931
benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70515752
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20526355
benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 25241082
dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102110796
benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate
CID 139115738
potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate
CID 158153298
benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70473420

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
The IUPAC name of benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate (CID 57109845) is benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate.
What is the SMILES notation for benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
The canonical SMILES for benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1C(c2ccccc2)=C[C@@H]2CC(=O)N12.
What is the InChIKey of benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
The InChIKey is QEXFRVYCALZZNQ-APWZRJJASA-N. The full InChI is InChI=1S/C20H17NO3/c22-18-12-16-11-17(15-9-5-2-6-10-15)19(21(16)18)20(23)24-13-14-7-3-1-4-8-14/h1-11,16,19H,12-13H2/t16-,19+/m1/s1.
What are the key properties of benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate is sourced from PubChem (CID 57109845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).